# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ZXG65 in C2 Ni(C26H20N4O2). 1/2(C2H5OC2H5)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 323.79 _exptl_crystal_F_000 1076.00 _reflns_d_resolution_high 0.7665 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 21.8385 _cell_length_b 11.1675 _cell_length_c 11.0443 _cell_angle_alpha 90.000 _cell_angle_beta 100.949 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 0 -14 0 108.25 120.37 124.84 o 2 -14 0 41.88 13.98 97.08 o 4 -14 0 48.61 -64.92 82.96 o 6 -14 0 51.49 -67.23 86.32 o 1 -13 0 229.84 123.84 97.58 o 3 -13 0 818.30 911.90 115.93 o 5 -13 0 493.09 496.57 104.70 o 7 -13 0 72.81 28.37 81.35 o 9 -13 0 103.57 59.75 122.73 o 11 -13 0 480.62 538.75 167.95 o 0 -12 0 587.71 737.38 149.32 o 2 -12 0 437.84 403.80 93.79 o 4 -12 0 13.65 24.69 67.24 o 6 -12 0 664.29 596.04 100.23 o 8 -12 0 729.45 819.13 115.89 o 10 -12 0 228.25 201.36 122.61 o 12 -12 0 16.92 -30.81 122.86 o 14 -12 0 102.10 417.64 157.27 o 1 -11 0 462.29 441.34 83.60 o 3 -11 0 1407.19 1567.12 135.48 o 5 -11 0 842.61 764.51 100.93 o 7 -11 0 210.83 146.23 74.49 o 9 -11 0 99.65 43.86 68.70 o 11 -11 0 406.94 356.79 91.19 o 13 -11 0 303.54 347.57 139.13 o 15 -11 0 68.27 0.00 137.39 o 17 -11 0 8.76 -38.88 140.12 o 0 -10 0 2908.40 2826.93 249.81 o 2 -10 0 1780.33 2051.79 152.27 o 4 -10 0 125.82 28.68 56.25 o 6 -10 0 613.25 522.92 85.99 o 8 -10 0 1020.34 1346.65 125.36 o 10 -10 0 586.07 470.45 86.31 o 12 -10 0 51.07 16.06 68.44 o 14 -10 0 69.54 58.14 113.54 o 16 -10 0 131.15 7.20 122.61 o 18 -10 0 50.83 217.76 143.60 o 20 -10 0 7.29 -113.91 137.39 o 1 -9 0 530.33 598.64 219.63 o 3 -9 0 3140.39 3344.01 181.94 o 5 -9 0 3048.79 3043.14 176.43 o 7 -9 0 819.03 850.94 96.23 o 9 -9 0 68.65 48.39 55.58 o 11 -9 0 752.11 841.14 99.28 o 13 -9 0 453.62 555.26 154.35 o 15 -9 0 31.57 -58.88 89.94 o 17 -9 0 49.52 -107.20 107.20 o 19 -9 0 96.73 171.30 136.15 o 21 -9 0 49.15 29.56 147.82 o 0 -8 0 5767.34 5324.67 367.20 o 2 -8 0 2179.86 1935.16 203.41 o 4 -8 0 90.37 95.61 45.51 o 6 -8 0 410.96 478.97 129.94 o 8 -8 0 1493.56 1626.96 118.24 o 10 -8 0 458.20 529.95 173.60 o 12 -8 0 92.19 76.17 61.30 o 14 -8 0 5.65 -11.74 60.06 o 16 -8 0 375.65 110.93 105.59 o 18 -8 0 160.29 155.03 113.66 o 20 -8 0 0.27 -54.16 113.66 o 22 -8 0 32.53 -84.60 134.66 o 1 -7 0 792.59 1051.58 178.51 o 3 -7 0 5095.27 4853.88 232.31 o 5 -7 0 3320.82 3158.50 179.19 o 7 -7 0 91.31 127.19 63.54 o 9 -7 0 370.20 455.60 66.86 o 11 -7 0 1239.60 1471.25 207.45 o 13 -7 0 319.12 222.99 129.38 o 15 -7 0 267.27 237.46 179.81 o 17 -7 0 216.36 399.50 114.53 o 19 -7 0 110.16 97.89 109.56 o 21 -7 0 50.40 31.43 128.32 o 23 -7 0 8.71 -46.71 112.09 o 0 -6 0 13209.63 13484.84 793.41 o 2 -6 0 4963.57 5233.60 236.28 o 4 -6 0 325.07 501.25 58.71 o 6 -6 0 8149.60 8022.45 344.78 o 8 -6 0 7860.15 7631.02 330.40 o 10 -6 0 1344.32 1427.96 108.46 o 12 -6 0 283.62 263.83 79.69 o 14 -6 0 2267.79 2407.79 144.82 o 16 -6 0 859.56 1172.23 106.97 o 18 -6 0 110.76 -27.70 100.62 o 20 -6 0 72.02 -9.32 110.56 o 22 -6 0 115.27 126.21 131.05 o 24 -6 0 43.24 -28.09 110.67 o 1 -5 0 2572.72 2845.61 132.48 o 3 -5 0 11495.69 11542.17 473.96 o 5 -5 0 8238.40 7460.97 319.88 o 7 -5 0 882.16 1070.89 78.51 o 9 -5 0 3081.63 2820.89 425.03 o 11 -5 0 5508.10 5529.28 277.14 o 13 -5 0 2259.70 2265.56 182.54 o 15 -5 0 626.47 685.84 132.11 o 17 -5 0 336.43 292.85 72.48 o 19 -5 0 346.79 348.82 118.26 o 21 -5 0 91.10 52.92 114.66 o 23 -5 0 0.24 -24.75 97.27 o 25 -5 0 11.99 94.66 131.60 o 0 -4 0 3859.30 3530.40 219.87 o 2 -4 0 1599.53 1571.30 82.55 o 4 -4 0 1026.40 1240.27 76.17 o 6 -4 0 6525.78 5573.61 467.95 o 8 -4 0 3376.07 3687.80 165.55 o 10 -4 0 2048.87 1894.01 103.32 o 12 -4 0 340.78 298.29 54.04 o 14 -4 0 1039.70 1314.24 227.08 o 16 -4 0 707.45 853.66 89.48 o 18 -4 0 196.26 166.74 63.86 o 20 -4 0 34.37 -68.07 98.01 o 22 -4 0 112.74 95.40 92.94 o 24 -4 0 49.05 34.67 103.38 o 26 -4 0 0.03 -167.45 167.45 o 1 -3 0 20437.92 21399.16 838.81 o 3 -3 0 7023.05 6115.24 257.89 o 5 -3 0 7065.64 6410.02 582.54 o 7 -3 0 238.89 184.03 32.86 o 9 -3 0 2086.45 2214.62 116.59 o 11 -3 0 2339.97 2042.33 113.00 o 13 -3 0 1246.26 1289.15 88.96 o 15 -3 0 324.72 442.82 65.40 o 17 -3 0 276.58 274.21 64.96 o 19 -3 0 228.76 251.43 95.28 o 21 -3 0 139.19 163.02 118.32 o 23 -3 0 20.64 -31.24 83.44 o 25 -3 0 13.47 247.45 159.87 o 27 -3 0 26.25 81.12 182.98 o 2 -2 0 4421.39 7855.10 340.98 o 4 -2 0 6928.48 9990.28 397.94 o 6 -2 0 2199.42 1740.75 150.87 o 8 -2 0 2545.47 2745.93 112.14 o 10 -2 0 3070.83 3101.93 119.10 o 12 -2 0 819.83 779.45 57.95 o 14 -2 0 718.73 814.57 62.20 o 16 -2 0 1028.60 1023.67 77.01 o 18 -2 0 38.71 -30.43 39.76 o 20 -2 0 4.73 6.34 41.09 o 22 -2 0 73.33 129.08 94.66 o 24 -2 0 36.87 -123.85 123.85 o 26 -2 0 3.13 -142.36 142.36 o 3 -1 0 15569.84 10723.27 342.71 o 5 -1 0 58758.07 67219.41 3529.16 o 7 -1 0 2505.96 1813.56 75.75 o 9 -1 0 561.22 401.50 49.66 o 11 -1 0 4643.61 4490.96 333.66 o 13 -1 0 2060.39 1974.63 110.28 o 15 -1 0 141.02 104.27 44.59 o 17 -1 0 714.90 678.85 79.28 o 19 -1 0 782.97 697.22 72.23 o 21 -1 0 108.63 50.22 53.07 o 23 -1 0 11.83 -65.65 67.58 o 25 -1 0 32.42 71.13 85.40 o 4 0 0 9648.71 3884.02 132.63 o 6 0 0 104842.55 122306.64 3835.33 o 8 0 0 59094.56 50602.38 1597.01 o 10 0 0 4672.04 5848.14 203.90 o 12 0 0 4243.38 4726.30 173.17 o 14 0 0 4803.15 4112.61 157.79 o 16 0 0 527.43 688.98 60.20 o 18 0 0 95.67 99.81 59.13 o 20 0 0 46.04 -0.23 45.78 o 22 0 0 149.25 94.06 70.41 o 24 0 0 78.84 45.71 101.49 o 26 0 0 1.20 -7.33 118.26 o 3 1 0 15291.13 10851.18 419.76 o 5 1 0 59013.38 67168.51 1834.73 o 7 1 0 2514.34 1723.07 71.11 o 9 1 0 542.56 426.19 46.70 o 11 1 0 4545.40 4918.20 150.39 o 13 1 0 2125.79 1912.79 75.74 o 15 1 0 143.94 150.84 32.46 o 17 1 0 686.70 809.87 60.64 o 19 1 0 845.33 914.22 73.18 o 21 1 0 130.22 88.71 115.65 o 23 1 0 11.40 3.48 91.80 o 25 1 0 31.34 -62.73 106.83 o 27 1 0 23.49 0.44 87.21 o 2 2 0 5158.59 8943.77 240.15 o 4 2 0 6976.10 10031.80 321.76 o 6 2 0 2541.84 2014.25 65.36 o 8 2 0 2841.45 3222.45 116.27 o 10 2 0 3004.42 2953.94 116.39 o 12 2 0 870.42 1024.03 81.70 o 14 2 0 706.71 813.17 60.31 o 16 2 0 1052.44 1177.73 77.39 o 18 2 0 22.39 22.21 59.23 o 20 2 0 4.72 -3.11 72.05 o 22 2 0 58.59 29.05 59.76 o 24 2 0 42.68 45.90 73.26 o 26 2 0 3.62 -102.61 102.61 o 1 3 0 20058.54 21366.35 588.68 o 3 3 0 6314.19 6254.36 179.49 o 5 3 0 6603.60 6097.33 209.69 o 7 3 0 176.97 89.00 19.47 o 9 3 0 2114.00 2344.85 81.33 o 11 3 0 2360.38 2105.86 78.82 o 13 3 0 1260.79 1179.11 59.77 o 15 3 0 295.43 330.12 40.58 o 17 3 0 351.79 405.16 56.44 o 19 3 0 234.82 142.83 49.95 o 21 3 0 144.62 162.19 67.71 o 23 3 0 19.29 -43.26 70.87 o 25 3 0 16.84 -54.29 103.97 o 27 3 0 28.19 92.30 123.60 o 0 4 0 4024.46 3270.40 146.64 o 2 4 0 1384.66 1351.75 51.57 o 4 4 0 1032.53 1326.74 49.68 o 6 4 0 6604.58 5746.64 199.45 o 8 4 0 3207.59 3325.90 133.33 o 10 4 0 1873.25 1734.69 68.43 o 12 4 0 348.43 383.06 36.70 o 14 4 0 1092.61 1271.80 84.25 o 16 4 0 670.22 827.68 93.10 o 18 4 0 199.20 214.62 53.95 o 20 4 0 39.60 20.11 51.95 o 22 4 0 124.31 56.12 71.28 o 24 4 0 52.53 82.24 115.28 o 26 4 0 0.33 -77.51 120.37 o 1 5 0 2462.32 2422.51 84.70 o 3 5 0 11143.21 11515.54 329.19 o 5 5 0 8069.08 7530.64 258.21 o 7 5 0 937.12 1090.33 64.92 o 9 5 0 3029.56 3062.30 123.64 o 11 5 0 5402.13 5376.38 289.80 o 13 5 0 2207.48 2271.88 110.30 o 15 5 0 650.03 689.06 69.53 o 17 5 0 323.09 347.02 71.87 o 19 5 0 376.30 374.23 68.04 o 21 5 0 86.53 142.19 76.31 o 23 5 0 0.24 20.62 114.04 o 25 5 0 14.57 145.59 126.33 o 0 6 0 13613.12 13771.18 551.15 o 2 6 0 5084.87 5184.10 159.61 o 4 6 0 336.11 399.30 32.86 o 6 6 0 8094.14 7938.17 277.82 o 8 6 0 8019.35 7426.08 265.97 o 10 6 0 1481.26 1534.18 87.27 o 12 6 0 286.09 259.76 48.76 o 14 6 0 2361.05 2478.17 175.37 o 16 6 0 808.77 1052.14 122.39 o 18 6 0 83.39 24.28 80.31 o 20 6 0 67.65 73.23 76.27 o 22 6 0 113.48 132.99 127.33 o 24 6 0 33.72 -121.12 121.12 o 1 7 0 780.60 784.87 49.02 o 3 7 0 5234.46 4931.83 155.88 o 5 7 0 3686.81 3557.75 116.42 o 7 7 0 131.09 139.73 39.29 o 9 7 0 400.39 369.65 57.47 o 11 7 0 1143.78 1473.10 94.55 o 13 7 0 374.94 330.35 122.37 o 15 7 0 291.48 219.32 59.57 o 17 7 0 179.99 178.95 74.97 o 19 7 0 102.58 38.72 77.82 o 21 7 0 43.58 15.41 84.39 o 23 7 0 9.66 56.52 133.54 o 0 8 0 5644.22 5562.13 248.63 o 2 8 0 2140.67 2000.86 79.86 o 4 8 0 88.63 25.45 35.82 o 6 8 0 353.42 353.91 87.93 o 8 8 0 1468.53 1520.46 98.61 o 10 8 0 494.38 482.96 61.42 o 12 8 0 83.46 54.77 45.96 o 14 8 0 4.13 66.98 64.89 o 16 8 0 383.31 265.70 86.33 o 18 8 0 161.74 71.31 78.81 o 20 8 0 1.13 -27.54 88.96 o 22 8 0 34.00 94.18 99.47 o 1 9 0 605.91 567.76 49.73 o 3 9 0 3450.54 3180.67 140.15 o 5 9 0 3180.58 3228.60 185.35 o 7 9 0 830.85 887.74 76.42 o 9 9 0 113.07 72.96 47.76 o 11 9 0 891.70 930.73 177.39 o 13 9 0 489.52 336.98 85.24 o 15 9 0 24.82 -61.97 69.99 o 17 9 0 56.67 43.91 79.14 o 19 9 0 108.87 155.50 96.71 o 21 9 0 54.65 -5.49 98.87 o 0 10 0 3177.41 3370.78 249.94 o 2 10 0 1887.54 2067.88 110.21 o 4 10 0 127.93 155.92 49.66 o 6 10 0 732.68 707.80 79.67 o 8 10 0 1128.28 1153.24 94.30 o 10 10 0 571.23 636.99 97.80 o 12 10 0 53.85 0.95 72.31 o 14 10 0 75.35 149.68 82.96 o 16 10 0 146.64 248.05 97.68 o 18 10 0 48.52 56.21 96.55 o 20 10 0 9.10 -109.75 109.75 o 1 11 0 407.00 280.77 78.33 o 3 11 0 1204.15 1369.64 102.64 o 5 11 0 749.63 833.91 170.46 o 7 11 0 208.23 129.30 71.47 o 9 11 0 68.30 77.44 76.26 o 11 11 0 344.36 224.46 91.68 o 13 11 0 276.38 295.87 99.03 o 15 11 0 62.96 25.22 88.37 o 17 11 0 12.29 -26.95 101.11 o 0 12 0 644.24 661.24 152.05 o 2 12 0 440.75 421.21 95.94 o 4 12 0 15.58 -56.52 107.58 o 6 12 0 665.69 642.15 109.19 o 8 12 0 690.93 929.73 119.64 o 10 12 0 198.34 69.54 82.46 o 12 12 0 21.53 -82.81 82.81 o 14 12 0 95.64 -94.07 131.61 o 1 13 0 230.16 107.33 123.97 o 3 13 0 785.87 677.63 169.56 o 5 13 0 438.70 669.31 174.04 o 7 13 0 66.10 48.32 132.05 o 9 13 0 98.26 232.40 105.68 o 11 13 0 463.62 428.70 119.48 o 4 14 0 46.19 149.32 155.53 o 6 14 0 45.59 152.79 163.73 o -6 -14 1 413.98 580.50 118.57 o -4 -14 1 97.23 -17.62 86.36 o -2 -14 1 49.98 -81.60 81.60 o 0 -14 1 368.34 416.56 102.35 o 2 -14 1 490.55 340.48 98.49 o 4 -14 1 217.02 200.16 111.92 o 6 -14 1 6.90 5.84 133.91 o -11 -13 1 216.65 160.62 143.48 o -9 -13 1 312.92 287.50 154.91 o -7 -13 1 67.40 100.18 81.77 o -5 -13 1 212.24 165.77 87.85 o -3 -13 1 491.78 326.76 106.71 o -1 -13 1 165.36 117.41 72.53 o 1 -13 1 11.95 -27.23 82.61 o 3 -13 1 189.25 113.47 87.83 o 5 -13 1 680.51 615.02 108.91 o 7 -13 1 378.93 244.22 140.00 o 9 -13 1 30.36 -31.06 120.37 o 11 -13 1 31.91 -15.82 95.23 o -16 -12 1 149.32 -130.93 136.77 o -14 -12 1 487.04 314.53 159.50 o -12 -12 1 380.62 301.24 136.64 o -10 -12 1 0.16 -53.58 76.46 o -8 -12 1 517.59 504.04 103.99 o -6 -12 1 885.52 933.25 118.69 o -4 -12 1 697.75 640.70 106.60 o -2 -12 1 12.70 11.50 63.33 o 0 -12 1 1548.72 1800.61 214.04 o 2 -12 1 2403.46 2324.64 169.41 o 4 -12 1 471.99 461.23 100.81 o 6 -12 1 96.97 46.56 67.36 o 8 -12 1 1013.17 1039.49 191.05 o 10 -12 1 884.65 899.87 186.71 o 12 -12 1 48.08 -83.68 83.68 o 14 -12 1 88.30 116.49 99.17 o -17 -11 1 139.09 327.82 154.41 o -15 -11 1 30.10 4.60 126.58 o -13 -11 1 76.49 142.24 88.44 o -11 -11 1 538.51 563.25 102.24 o -9 -11 1 693.05 750.91 115.28 o -7 -11 1 247.82 182.96 71.22 o -5 -11 1 255.20 446.97 86.15 o -3 -11 1 1699.12 1982.52 178.38 o -1 -11 1 1168.99 1197.76 120.31 o 1 -11 1 85.45 19.47 58.75 o 3 -11 1 499.07 525.38 87.46 o 5 -11 1 1018.15 1096.45 114.39 o 7 -11 1 308.60 376.19 81.77 o 9 -11 1 83.07 261.12 120.74 o 11 -11 1 172.80 189.56 119.87 o 13 -11 1 170.31 51.43 128.94 o 15 -11 1 55.37 95.69 94.90 o 17 -11 1 8.93 -18.77 98.50 o -20 -10 1 11.53 16.15 143.23 o -18 -10 1 11.99 214.90 151.68 o -16 -10 1 52.70 81.12 117.39 o -14 -10 1 190.12 340.52 110.68 o -12 -10 1 199.28 115.69 67.88 o -10 -10 1 22.28 36.00 63.68 o -8 -10 1 338.51 175.75 67.46 o -6 -10 1 1289.55 1202.48 120.80 o -4 -10 1 1282.81 1392.45 200.00 o -2 -10 1 535.42 504.65 83.88 o 0 -10 1 199.90 207.66 65.83 o 2 -10 1 1022.03 1090.88 210.93 o 4 -10 1 1602.43 1715.00 162.48 o 6 -10 1 231.83 211.43 64.84 o 8 -10 1 176.31 237.91 77.14 o 10 -10 1 448.92 489.31 135.03 o 12 -10 1 309.36 167.95 113.17 o 14 -10 1 37.27 45.84 116.27 o 16 -10 1 270.22 368.82 149.69 o 18 -10 1 160.83 177.46 108.07 o -21 -9 1 34.63 -99.50 127.95 o -19 -9 1 203.00 128.20 134.78 o -17 -9 1 391.99 727.45 160.50 o -15 -9 1 0.85 -36.98 68.03 o -13 -9 1 950.92 1132.46 197.33 o -11 -9 1 1964.63 2127.62 158.77 o -9 -9 1 1460.76 1592.07 131.93 o -7 -9 1 52.09 37.00 71.43 o -5 -9 1 1014.11 1064.65 107.05 o -3 -9 1 2326.47 2637.41 154.76 o -1 -9 1 1913.71 1703.11 128.87 o 1 -9 1 1016.43 1173.27 106.97 o 3 -9 1 108.44 11.38 45.95 o 5 -9 1 327.24 320.83 68.14 o 7 -9 1 1283.19 1244.21 114.63 o 9 -9 1 326.48 402.16 126.46 o 11 -9 1 118.78 65.37 97.33 o 13 -9 1 341.94 341.74 120.99 o 15 -9 1 320.13 224.22 114.41 o 17 -9 1 21.85 -59.13 113.29 o 19 -9 1 73.04 52.75 96.10 o 21 -9 1 70.31 21.93 115.34 o -22 -8 1 92.52 -13.91 142.61 o -20 -8 1 28.20 -3.23 118.38 o -18 -8 1 74.75 325.71 137.39 o -16 -8 1 184.12 158.16 77.90 o -14 -8 1 345.86 272.49 76.36 o -12 -8 1 221.44 268.01 81.86 o -10 -8 1 171.07 164.13 59.07 o -8 -8 1 1741.65 1789.94 127.58 o -6 -8 1 2214.40 2178.83 134.76 o -4 -8 1 1298.99 1307.11 106.46 o -2 -8 1 43.52 30.29 43.84 o 0 -8 1 2064.79 1797.77 121.25 o 2 -8 1 2817.31 2519.49 199.25 o 4 -8 1 9.71 -39.48 39.48 o 6 -8 1 1329.03 1440.18 175.34 o 8 -8 1 547.72 473.94 97.58 o 10 -8 1 164.38 194.45 58.36 o 12 -8 1 38.24 9.13 72.55 o 14 -8 1 383.13 381.74 110.56 o 16 -8 1 277.54 271.92 111.43 o 18 -8 1 36.25 92.33 103.79 o 20 -8 1 17.60 -94.40 94.40 o 22 -8 1 15.41 -104.52 124.97 o -23 -7 1 15.84 -93.66 146.71 o -21 -7 1 52.82 -6.34 118.88 o -19 -7 1 206.47 53.66 112.42 o -17 -7 1 434.46 389.78 86.65 o -15 -7 1 14.52 35.13 79.50 o -13 -7 1 618.57 521.37 81.38 o -11 -7 1 1408.16 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